1-butyl-3-methylimidazolium hexachlorophosphate

C8H15Cl6N2P — CID 139239305

IUPAC—
SMILESCCCCn1cc[n+](C)c1.Cl[P-](Cl)(Cl)(Cl)(Cl)Cl
InChIInChI=1S/C8H15N2.Cl6P/c1-3-4-5-10-7-6-9(2)8-10;1-7(2,3,4,5)6/h6-8H,3-5H2,1-2H3;/q+1;-1
InChIKeyMHUBDVATLRETMH-UHFFFAOYSA-N
MW382.91 g/mol
LogP6.11
Rot. Bonds3

About 1-butyl-3-methylimidazolium hexachlorophosphate

1-butyl-3-methylimidazolium hexachlorophosphate (PubChem CID 139239305) has the molecular formula C8H15Cl6N2P and a molecular weight of 382.91 g/mol.

Molecular Properties

Compound Name1-butyl-3-methylimidazolium hexachlorophosphate
PubChem CID139239305
Molecular FormulaC8H15Cl6N2P
Molecular Weight382.91 g/mol
Exact Mass379.91
IUPAC Name—
SMILESCCCCn1cc[n+](C)c1.Cl[P-](Cl)(Cl)(Cl)(Cl)Cl
InChIInChI=1S/C8H15N2.Cl6P/c1-3-4-5-10-7-6-9(2)8-10;1-7(2,3,4,5)6/h6-8H,3-5H2,1-2H3;/q+1;-1
InChIKeyMHUBDVATLRETMH-UHFFFAOYSA-N
XLogP6.11
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.91
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-methylimidazol-3-ium;chloroplatinum
CID 175008486
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide
CID 11245926
1-butyl-3-methylimidazol-3-ium;ethanol;hexafluorophosphate
CID 175105794
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-methyl-3-(4,4,4-trideuteriobutyl)imidazol-1-ium
CID 54589982
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-butyl-3-methylimidazol-3-ium;dihydrogen phosphite
CID 87096076

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazolium hexachlorophosphate?
The IUPAC name of 1-butyl-3-methylimidazolium hexachlorophosphate (CID 139239305) is not available.
What is the SMILES notation for 1-butyl-3-methylimidazolium hexachlorophosphate?
The canonical SMILES for 1-butyl-3-methylimidazolium hexachlorophosphate is CCCCn1cc[n+](C)c1.Cl[P-](Cl)(Cl)(Cl)(Cl)Cl.
What is the InChIKey of 1-butyl-3-methylimidazolium hexachlorophosphate?
The InChIKey is MHUBDVATLRETMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2.Cl6P/c1-3-4-5-10-7-6-9(2)8-10;1-7(2,3,4,5)6/h6-8H,3-5H2,1-2H3;/q+1;-1.
What are the key properties of 1-butyl-3-methylimidazolium hexachlorophosphate?
1-butyl-3-methylimidazolium hexachlorophosphate has a molecular weight of 382.91 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazolium hexachlorophosphate is sourced from PubChem (CID 139239305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).